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ASINEX-ZINC04541052

MMsINC code: MMs00350988

Type: Tautomer
Formula: C24H27NO6
SMILES:   O(C)c1cc(ccc1O)C\1N(CCCOC)C(=O)C(=O)/C/1=C(/O)\c1cc(ccc1C)C
InChI:   InChI=1/C24H27NO6/c1-14-6-7-15(2)17(12-14)22(27)20-21(16-8-9-18(26)19(13-16)31-4)25(10-5-11-30-3)24(29)23(20)28/h6-9,12-13,21,26-27H,5,10-11H2,1-4H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -4.84328  SlogP: 3.57134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202835  Sterimol/B1: 3.45479  Sterimol/B2: 3.67832  Sterimol/B3: 5.36943
  Sterimol/B4: 7.90005  Sterimol/L: 15.7794 
 
 Surface and Volume Properties
  Accessible surface: 653.375  Positive charged surface: 460.491  Negative charged surface: 192.884  Volume: 405.125
  Hydrophobic surface: 480.025  Hydrophilic surface: 173.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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MMs00350987
ASINEX-ZINC04541052